#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:18:31 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262688 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/03/7060304.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060304
loop_
_publ_author_name
'Isaia, Francesco'
'Garau, Alessandra'
'Castellano, Carlo'
'Demartin, Francesco'
'Aragoni, M. Carla'
'Arca, Massimiliano'
'Caltagirone, Claudia'
'Lippolis, Vito'
'Pivetta, Tiziana'
_publ_section_title
;
 Stabilization of caesium ions by simple organic molecules: crystal
 structures of Cs(OXL) (OXL = oxalurate anion) and the CsOH/cyanuric acid
 co-crystal Cs3(CYH3)4(OH)3 (CYH3 = cyanuric acid)
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3263
_journal_page_last               3270
_journal_paper_doi               10.1039/D0NJ05601D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C12 H15 Cs3 N12 O15'
_chemical_formula_weight         966.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-12-29 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                98.125(2)
_cell_angle_beta                 103.986(2)
_cell_angle_gamma                111.539(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5063(12)
_cell_length_b                   10.5363(12)
_cell_length_c                   13.6572(16)
_cell_measurement_reflns_used    7112
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.32
_cell_volume                     1319.5(3)
_computing_cell_refinement       'SAINT Bruker-AXS'
_computing_data_collection       'Bruker APEXII Bruker-AXS'
_computing_data_reduction        'SAINT Bruker-AXS'
_computing_molecular_graphics    'DIAMOND Crystal Impact'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'APEX II CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.663
_diffrn_reflns_theta_min         1.589
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.215
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.583
_refine_diff_density_max         3.419
_refine_diff_density_min         -2.414
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1260P)²+29.6705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2471
_refine_ls_wR_factor_ref         0.2670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5787
_reflns_number_total             7891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05601d2.cif
_cod_data_source_block           Cs3(CYH3)4(OH)3
_cod_depositor_comments
'Adding full bibliography for 7060303--7060304.cif.'
_cod_database_code               7060304
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs -0.38944(9) 0.18504(9) -0.32615(8) 0.0386(2) Uani 1 1 d . . . . .
Cs2 Cs -0.20725(8) 0.20771(8) -0.64280(7) 0.0332(2) Uani 1 1 d . . . . .
Cs3 Cs -0.20856(10) 0.27654(9) 0.04149(8) 0.0409(2) Uani 1 1 d . . . . .
C1 C -0.0280(12) 0.1921(12) -0.3937(10) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.2039(11) 0.1749(12) -0.3696(10) 0.026(2) Uani 1 1 d . . . . .
C3 C 0.1745(12) 0.3903(12) -0.3858(10) 0.027(2) Uani 1 1 d . . . . .
C4 C -0.0380(12) 0.1171(12) -0.1312(11) 0.029(2) Uani 1 1 d . . . . .
C5 C 0.1820(12) 0.0859(12) -0.1269(11) 0.028(2) Uani 1 1 d . . . . .
C6 C 0.1644(12) 0.3122(12) -0.1286(10) 0.026(2) Uani 1 1 d . . . . .
C7 C 0.2127(12) 0.2970(12) 0.1214(10) 0.026(2) Uani 1 1 d . . . . .
C8 C 0.4446(13) 0.2894(13) 0.1347(11) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.4136(11) 0.5039(12) 0.1234(10) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.2007(12) 0.2316(12) 0.3823(10) 0.025(2) Uani 1 1 d . . . . .
C11 C 0.4331(11) 0.2194(11) 0.4036(10) 0.024(2) Uani 1 1 d . . . . .
C12 C 0.3975(11) 0.4283(11) 0.3763(10) 0.024(2) Uani 1 1 d . . . . .
N1 N 0.0582(10) 0.1184(9) -0.3803(9) 0.026(2) Uani 1 1 d . . . . .
H1 H 0.018331 0.031741 -0.378651 0.031 Uiso 1 1 calc R U . . .
N2 N 0.2575(10) 0.3143(10) -0.3702(9) 0.027(2) Uani 1 1 d . . . . .
H2 H 0.348523 0.357401 -0.360217 0.032 Uiso 1 1 calc R U . . .
N3 N 0.0313(10) 0.3263(11) -0.3988(9) 0.029(2) Uani 1 1 d . . . . .
H3 H -0.021449 0.372078 -0.410280 0.035 Uiso 1 1 calc R U . . .
N4 N 0.0427(10) 0.0359(10) -0.1301(9) 0.027(2) Uani 1 1 d . . . . .
H4 H 0.000166 -0.051764 -0.131639 0.032 Uiso 1 1 calc R U . . .
N5 N 0.2407(10) 0.2258(10) -0.1253(9) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.329920 0.263810 -0.121959 0.032 Uiso 1 1 calc R U . . .
N6 N 0.0261(11) 0.2545(10) -0.1317(9) 0.030(2) Uani 1 1 d . . . . .
H6 H -0.022393 0.304991 -0.134111 0.036 Uiso 1 1 calc R U . . .
N7 N 0.3006(10) 0.2274(10) 0.1301(9) 0.027(2) Uani 1 1 d . . . . .
H7 H 0.264983 0.140801 0.132836 0.033 Uiso 1 1 calc R U . . .
N8 N 0.4940(11) 0.4275(11) 0.1303(10) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.582220 0.468990 0.132084 0.038 Uiso 1 1 calc R U . . .
N9 N 0.2723(10) 0.4359(11) 0.1171(10) 0.032(2) Uani 1 1 d . . . . .
H9 H 0.218619 0.481130 0.110285 0.038 Uiso 1 1 calc R U . . .
N10 N 0.2904(10) 0.1593(10) 0.3982(9) 0.028(2) Uani 1 1 d . . . . .
H10 H 0.254465 0.074562 0.404747 0.033 Uiso 1 1 calc R U . . .
N11 N 0.4800(10) 0.3516(10) 0.3883(8) 0.0258(19) Uani 1 1 d . . . . .
H11 H 0.566568 0.389866 0.385914 0.031 Uiso 1 1 calc R U . . .
N12 N 0.2574(10) 0.3662(10) 0.3718(9) 0.028(2) Uani 1 1 d . . . . .
H12 H 0.204149 0.411709 0.362373 0.034 Uiso 1 1 calc R U . . .
O1 O -0.1596(9) 0.1283(10) -0.4072(9) 0.035(2) Uani 1 1 d . . . . .
O2 O 0.2785(10) 0.1055(9) -0.3605(9) 0.036(2) Uani 1 1 d . . . . .
O3 O 0.2346(11) 0.5163(10) -0.3874(11) 0.047(3) Uani 1 1 d . . . . .
O4 O -0.1642(10) 0.0594(10) -0.1324(10) 0.039(2) Uani 1 1 d . . . . .
O5 O 0.2496(11) 0.0134(11) -0.1257(10) 0.042(2) Uani 1 1 d . . . . .
O6 O 0.2271(10) 0.4359(9) -0.1300(9) 0.036(2) Uani 1 1 d . . . . .
O7 O 0.0859(9) 0.2376(9) 0.1157(8) 0.033(2) Uani 1 1 d . . . . .
O8 O 0.5214(11) 0.2242(10) 0.1407(11) 0.044(3) Uani 1 1 d . . . . .
O9 O 0.4630(10) 0.6289(9) 0.1219(10) 0.040(2) Uani 1 1 d . . . . .
O10 O 0.0734(9) 0.1693(9) 0.3782(9) 0.036(2) Uani 1 1 d . . . . .
O11 O 0.5109(10) 0.1556(11) 0.4198(10) 0.044(3) Uani 1 1 d . . . . .
O12 O 0.4498(9) 0.5495(9) 0.3630(9) 0.035(2) Uani 1 1 d . . . . .
OH1 O -0.1022(14) 0.4362(14) -0.1464(12) 0.056(3) Uani 1 1 d . . . . .
OH2 O -0.4779(12) 0.0544(12) -0.1462(12) 0.053(3) Uani 1 1 d . . . . .
OH3 O 0.0424(14) 0.4598(14) -0.6950(13) 0.060(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cs1 OH2 119.6(3) . . ?
O1 Cs1 O12 119.0(2) . 2_565 ?
OH2 Cs1 O12 117.9(3) . 2_565 ?
O1 Cs1 O2 147.3(3) . 1_455 ?
OH2 Cs1 O2 70.3(3) . 1_455 ?
O12 Cs1 O2 71.9(2) 2_565 1_455 ?
O1 Cs1 O11 72.1(2) . 2 ?
OH2 Cs1 O11 75.5(3) . 2 ?
O12 Cs1 O11 142.5(3) 2_565 2 ?
O2 Cs1 O11 81.9(2) 1_455 2 ?
O1 Cs1 OH1 82.7(3) . . ?
OH2 Cs1 OH1 88.2(4) . . ?
O12 Cs1 OH1 80.5(3) 2_565 . ?
O2 Cs1 OH1 129.9(3) 1_455 . ?
O11 Cs1 OH1 136.8(3) 2 . ?
O1 Cs1 O11 73.3(3) . 1_454 ?
OH2 Cs1 O11 144.6(3) . 1_454 ?
O12 Cs1 O11 72.0(3) 2_565 1_454 ?
O2 Cs1 O11 82.6(3) 1_455 1_454 ?
O11 Cs1 O11 78.5(3) 2 1_454 ?
OH1 Cs1 O11 127.2(3) . 1_454 ?
O1 Cs1 O9 147.3(2) . 2_565 ?
OH2 Cs1 O9 57.3(3) . 2_565 ?
O12 Cs1 O9 62.8(3) 2_565 2_565 ?
O2 Cs1 O9 65.3(2) 1_455 2_565 ?
O11 Cs1 O9 128.7(2) 2 2_565 ?
OH1 Cs1 O9 65.0(3) . 2_565 ?
O11 Cs1 O9 130.4(2) 1_454 2_565 ?
O1 Cs1 Cs2 115.56(17) . 2_454 ?
OH2 Cs1 Cs2 52.4(2) . 2_454 ?
O12 Cs1 Cs2 114.39(15) 2_565 2_454 ?
O2 Cs1 Cs2 42.67(15) 1_455 2_454 ?
O11 Cs1 Cs2 43.50(18) 2 2_454 ?
OH1 Cs1 Cs2 140.5(3) . 2_454 ?
O11 Cs1 Cs2 92.24(17) 1_454 2_454 ?
O9 Cs1 Cs2 88.66(13) 2_565 2_454 ?
C11 Cs1 Cs2 91.33(16) 1_454 2_454 ?
O1 Cs1 Cs3 105.2(2) . . ?
OH2 Cs1 Cs3 41.5(2) . . ?
O12 Cs1 Cs3 104.2(2) 2_565 . ?
O2 Cs1 Cs3 101.0(2) 1_455 . ?
O11 Cs1 Cs3 106.9(2) 2 . ?
OH1 Cs1 Cs3 46.7(3) . . ?
O11 Cs1 Cs3 173.79(17) 1_454 . ?
O9 Cs1 Cs3 48.59(17) 2_565 . ?
Cs2 Cs1 Cs3 93.84(2) 2_454 . ?
O1 Cs1 Cs1 67.37(19) . 2_454 ?
OH2 Cs1 Cs1 111.6(2) . 2_454 ?
O12 Cs1 Cs1 108.0(2) 2_565 2_454 ?
O2 Cs1 Cs1 79.99(19) 1_455 2_454 ?
O11 Cs1 Cs1 39.5(2) 2 2_454 ?
OH1 Cs1 Cs1 149.4(2) . 2_454 ?
O11 Cs1 Cs1 39.01(17) 1_454 2_454 ?
O9 Cs1 Cs1 145.30(15) 2_565 2_454 ?
Cs2 Cs1 Cs1 63.86(2) 2_454 2_454 ?
Cs3 Cs1 Cs1 146.29(3) . 2_454 ?
O3 Cs2 O10 126.3(2) 2_564 1_554 ?
O3 Cs2 O2 157.6(3) 2_564 2_554 ?
O10 Cs2 O2 73.3(2) 1_554 2_554 ?
O3 Cs2 O11 73.2(3) 2_564 1_454 ?
O10 Cs2 O11 150.5(3) 1_554 1_454 ?
O2 Cs2 O11 84.6(3) 2_554 1_454 ?
O3 Cs2 OH3 66.2(3) 2_564 . ?
O10 Cs2 OH3 65.7(3) 1_554 . ?
O2 Cs2 OH3 136.1(3) 2_554 . ?
O11 Cs2 OH3 139.3(3) 1_454 . ?
O3 Cs2 O1 106.9(3) 2_564 . ?
O10 Cs2 O1 81.2(3) 1_554 . ?
O2 Cs2 O1 61.9(3) 2_554 . ?
O11 Cs2 O1 71.2(3) 1_454 . ?
OH3 Cs2 O1 123.3(3) . . ?
O3 Cs2 O5 128.1(3) 2_564 2_554 ?
O10 Cs2 O5 71.6(3) 1_554 2_554 ?
O2 Cs2 O5 64.5(3) 2_554 2_554 ?
O11 Cs2 O5 116.3(3) 1_454 2_554 ?
OH3 Cs2 O5 87.7(3) . 2_554 ?
O1 Cs2 O5 124.7(2) . 2_554 ?
O3 Cs2 OH2 108.9(3) 2_564 2_454 ?
O10 Cs2 OH2 115.0(3) 1_554 2_454 ?
O2 Cs2 OH2 64.5(3) 2_554 2_454 ?
O11 Cs2 OH2 70.1(3) 1_454 2_454 ?
OH3 Cs2 OH2 120.2(4) . 2_454 ?
O1 Cs2 OH2 115.2(2) . 2_454 ?
O5 Cs2 OH2 46.6(2) 2_554 2_454 ?
C1 Cs2 OH2 131.8(3) . 2_454 ?
O3 Cs2 O8 66.1(3) 2_564 1_454 ?
O10 Cs2 O8 134.1(3) 1_554 1_454 ?
O2 Cs2 O8 109.9(3) 2_554 1_454 ?
O11 Cs2 O8 71.5(3) 1_454 1_454 ?
OH3 Cs2 O8 89.0(3) . 1_454 ?
O1 Cs2 O8 142.4(2) . 1_454 ?
O5 Cs2 O8 69.7(2) 2_554 1_454 ?
C1 Cs2 O8 161.5(3) . 1_454 ?
OH2 Cs2 O8 45.4(2) 2_454 1_454 ?
O3 Cs2 Cs3 82.0(3) 2_564 1_554 ?
O10 Cs2 Cs3 88.2(2) 1_554 1_554 ?
O2 Cs2 Cs3 111.9(2) 2_554 1_554 ?
O11 Cs2 Cs3 118.6(2) 1_454 1_554 ?
OH3 Cs2 Cs3 53.6(3) . 1_554 ?
O1 Cs2 Cs3 168.85(16) . 1_554 ?
O5 Cs2 Cs3 47.58(17) 2_554 1_554 ?
OH2 Cs2 Cs3 66.6(2) 2_454 1_554 ?
O8 Cs2 Cs3 47.14(17) 1_454 1_554 ?
OH2 Cs3 O6 116.2(3) . 2_565 ?
OH2 Cs3 O7 121.9(3) . . ?
O6 Cs3 O7 121.2(2) 2_565 . ?
OH2 Cs3 O4 60.1(3) . . ?
O6 Cs3 O4 153.4(3) 2_565 . ?
O7 Cs3 O4 64.9(3) . . ?
OH2 Cs3 O5 80.9(3) . 2 ?
O6 Cs3 O5 133.4(3) 2_565 2 ?
O7 Cs3 O5 66.6(2) . 2 ?
O4 Cs3 O5 73.1(3) . 2 ?
OH2 Cs3 O8 77.7(3) . 1_455 ?
O6 Cs3 O8 67.7(2) 2_565 1_455 ?
O7 Cs3 O8 131.9(3) . 1_455 ?
O4 Cs3 O8 130.2(2) . 1_455 ?
O5 Cs3 O8 75.4(2) 2 1_455 ?
OH2 Cs3 OH1 153.9(3) . 2_565 ?
O6 Cs3 OH1 63.0(2) 2_565 2_565 ?
O7 Cs3 OH1 61.3(2) . 2_565 ?
O4 Cs3 OH1 107.9(3) . 2_565 ?
O5 Cs3 OH1 119.6(3) 2 2_565 ?
O8 Cs3 OH1 121.0(3) 1_455 2_565 ?
OH2 Cs3 OH1 85.3(3) . . ?
O6 Cs3 OH1 84.7(3) 2_565 . ?
O7 Cs3 OH1 91.7(3) . . ?
O4 Cs3 OH1 69.0(3) . . ?
O5 Cs3 OH1 141.6(3) 2 . ?
O8 Cs3 OH1 135.8(3) 1_455 . ?
OH1 Cs3 OH1 68.6(4) 2_565 . ?
OH2 Cs3 O9 57.2(3) . 2_565 ?
O6 Cs3 O9 62.1(3) 2_565 2_565 ?
O7 Cs3 O9 155.1(2) . 2_565 ?
O4 Cs3 O9 101.3(3) . 2_565 ?
O5 Cs3 O9 131.5(2) 2 2_565 ?
O8 Cs3 O9 73.0(3) 1_455 2_565 ?
OH1 Cs3 O9 108.0(3) 2_565 2_565 ?
OH1 Cs3 O9 63.6(3) . 2_565 ?
OH2 Cs3 OH3 161.5(3) . 1_556 ?
O6 Cs3 OH3 67.7(3) 2_565 1_556 ?
O7 Cs3 OH3 60.3(3) . 1_556 ?
O4 Cs3 OH3 125.1(3) . 1_556 ?
O5 Cs3 OH3 84.1(3) 2 1_556 ?
O8 Cs3 OH3 88.2(3) 1_455 1_556 ?
OH1 Cs3 OH3 44.6(3) 2_565 1_556 ?
OH1 Cs3 OH3 113.2(3) . 1_556 ?
O9 Cs3 OH3 129.8(2) 2_565 1_556 ?
O5 C5 N4 123.2(11) . . ?
O5 C5 N5 122.9(10) . . ?
N4 C5 N5 113.8(10) . . ?
O6 C6 N6 123.1(11) . . ?
O6 C6 N5 118.7(10) . . ?
N6 C6 N5 118.2(10) . . ?
O7 C7 N7 121.3(11) . . ?
O7 C7 N9 121.5(11) . . ?
N7 C7 N9 117.2(10) . . ?
O8 C8 N8 122.5(11) . . ?
O8 C8 N7 122.5(11) . . ?
N8 C8 N7 115.1(11) . . ?
O9 C9 N8 122.7(10) . . ?
O9 C9 N9 120.1(11) . . ?
N8 C9 N9 117.2(10) . . ?
O10 C10 N12 123.0(10) . . ?
O10 C10 N10 118.1(10) . . ?
N12 C10 N10 118.9(10) . . ?
O11 C11 N11 123.3(10) . . ?
O11 C11 N10 121.5(10) . . ?
N11 C11 N10 115.2(10) . . ?
O11 C11 Cs1 55.6(8) . 1_656 ?
N11 C11 Cs1 116.4(7) . 1_656 ?
N10 C11 Cs1 99.9(8) . 1_656 ?
O12 C12 N12 121.0(10) . . ?
O12 C12 N11 120.0(9) . . ?
N12 C12 N11 118.9(9) . . ?
C2 N1 C1 124.5(9) . . ?
C2 N2 C3 124.1(9) . . ?
C1 N3 C3 120.1(10) . . ?
C1 N3 Cs2 85.0(8) . . ?
C3 N3 Cs2 119.0(8) . . ?
C5 N4 C4 124.5(9) . . ?
C5 N5 C6 124.3(9) . . ?
C6 N6 C4 120.5(10) . . ?
C6 N6 Cs3 139.5(8) . . ?
C4 N6 Cs3 79.4(7) . . ?
C7 N7 C8 123.4(10) . . ?
C9 N8 C8 124.7(10) . . ?
C9 N9 C7 122.3(10) . . ?
C11 N10 C10 122.4(9) . . ?
C11 N11 C12 124.3(9) . . ?
C12 N12 C10 120.2(10) . . ?
C1 O1 Cs1 137.0(8) . . ?
C1 O1 Cs2 85.2(8) . . ?
Cs1 O1 Cs2 104.3(3) . . ?
C2 O2 Cs2 133.0(7) . 2_554 ?
C2 O2 Cs1 133.3(7) . 1_655 ?
Cs2 O2 Cs1 93.7(3) 2_554 1_655 ?
C3 O3 Cs2 143.1(8) . 2_564 ?
C4 O4 Cs3 106.7(8) . . ?
C5 O5 Cs3 130.9(8) . 2 ?
C5 O5 Cs2 119.7(10) . 2_554 ?
Cs3 O5 Cs2 82.0(2) 2 2_554 ?
C6 O6 Cs3 134.4(8) . 2_565 ?
C7 O7 Cs3 139.0(8) . . ?
C8 O8 Cs3 126.1(9) . 1_655 ?
C8 O8 Cs2 133.3(10) . 1_656 ?
Cs3 O8 Cs2 79.4(2) 1_655 1_656 ?
C9 O9 Cs3 113.5(8) . 2_565 ?
C9 O9 Cs1 106.5(9) . 2_565 ?
Cs3 O9 Cs1 82.8(2) 2_565 2_565 ?
C10 O10 Cs2 142.7(8) . 1_556 ?
C11 O11 Cs2 126.9(8) . 1_656 ?
C11 O11 Cs1 122.3(8) . 2 ?
Cs2 O11 Cs1 91.0(3) 1_656 2 ?
C11 O11 Cs1 106.5(9) . 1_656 ?
Cs2 O11 Cs1 105.2(3) 1_656 1_656 ?
Cs1 O11 Cs1 101.5(3) 2 1_656 ?
C12 O12 Cs1 145.2(7) . 2_565 ?
Cs1 OH1 Cs3 159.3(5) . 2_565 ?
Cs1 OH1 Cs3 89.2(3) . . ?
Cs3 OH1 Cs3 111.4(4) 2_565 . ?
Cs1 OH2 Cs3 97.3(3) . . ?
Cs1 OH2 Cs2 84.5(3) . 2_454 ?
Cs3 OH2 Cs2 178.2(4) . 2_454 ?
Cs2 OH3 Cs3 80.1(3) . 1_554 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O1 3.095(9) . ?
Cs1 OH2 3.149(13) . ?
Cs1 O12 3.166(9) 2_565 ?
Cs1 O2 3.169(10) 1_455 ?
Cs1 O11 3.271(11) 2 ?
Cs1 OH1 3.295(15) . ?
Cs1 O11 3.307(13) 1_454 ?
Cs1 O9 3.583(11) 2_565 ?
Cs1 Cs2 4.5846(12) 2_454 ?
Cs1 Cs3 4.7355(16) . ?
Cs1 Cs1 5.092(2) 2_454 ?
Cs2 O3 3.007(9) 2_564 ?
Cs2 O10 3.072(8) 1_554 ?
Cs2 O2 3.114(8) 2_554 ?
Cs2 O11 3.156(10) 1_454 ?
Cs2 OH3 3.281(12) . ?
Cs2 O1 3.404(11) . ?
Cs2 O5 3.478(12) 2_554 ?
Cs2 OH2 3.648(14) 2_454 ?
Cs2 O8 3.651(12) 1_454 ?
Cs2 Cs3 4.4699(15) 1_554 ?
Cs3 OH2 3.161(14) . ?
Cs3 O6 3.192(9) 2_565 ?
Cs3 O7 3.209(9) . ?
Cs3 O4 3.297(11) . ?
Cs3 O5 3.332(10) 2 ?
Cs3 O8 3.333(10) 1_455 ?
Cs3 OH1 3.336(14) 2_565 ?
Cs3 OH1 3.448(15) . ?
Cs3 O9 3.580(11) 2_565 ?
Cs3 OH3 3.653(17) 1_556 ?
C1 O1 1.248(13) . ?
C1 N3 1.340(14) . ?
C1 N1 1.391(15) . ?
C2 O2 1.251(15) . ?
C2 N2 1.368(14) . ?
C2 N1 1.384(14) . ?
C3 O3 1.250(14) . ?
C3 N3 1.357(13) . ?
C3 N2 1.386(15) . ?
C4 O4 1.234(13) . ?
C4 N6 1.356(15) . ?
C4 N4 1.408(15) . ?
C5 O5 1.219(15) . ?
C5 N4 1.348(13) . ?
C5 N5 1.367(14) . ?
C6 O6 1.231(14) . ?
C6 N6 1.341(15) . ?
C6 N5 1.415(15) . ?
C7 O7 1.224(13) . ?
C7 N7 1.369(15) . ?
C7 N9 1.380(14) . ?
C8 O8 1.234(16) . ?
C8 N8 1.369(15) . ?
C8 N7 1.391(15) . ?
C9 O9 1.232(14) . ?
C9 N8 1.361(15) . ?
C9 N9 1.365(13) . ?
C10 O10 1.237(13) . ?
C10 N12 1.365(14) . ?
C10 N10 1.411(14) . ?
C11 O11 1.236(15) . ?
C11 N11 1.361(14) . ?
C11 N10 1.375(13) . ?
C12 O12 1.251(13) . ?
C12 N12 1.355(13) . ?
C12 N11 1.384(14) . ?
